methyl 7-[(1R,5R)-2-fluoro-5-oct-1-enylcyclopentyl]hept-2-enoate

C21H35FO2 — CID 54564933

IUPACmethyl 7-[(1R,5R)-2-fluoro-5-oct-1-enylcyclopentyl]hept-2-enoate
SMILESCCCCCCC=C[C@H]1CCC(F)[C@@H]1CCCCC=CC(=O)OC
InChIInChI=1S/C21H35FO2/c1-3-4-5-6-7-10-13-18-16-17-20(22)19(18)14-11-8-9-12-15-21(23)24-2/h10,12-13,15,18-20H,3-9,11,14,16-17H2,1-2H3/t18-,19+,20?/m0/s1
InChIKeyZTDBESWVZUFGLZ-ABZYKWASSA-N
MW338.51 g/mol
LogP6.17
Rot. Bonds12

About methyl 7-[(1R,5R)-2-fluoro-5-oct-1-enylcyclopentyl]hept-2-enoate

methyl 7-[(1R,5R)-2-fluoro-5-oct-1-enylcyclopentyl]hept-2-enoate (PubChem CID 54564933) has the molecular formula C21H35FO2 and a molecular weight of 338.51 g/mol. Its IUPAC name is methyl 7-[(1R,5R)-2-fluoro-5-oct-1-enylcyclopentyl]hept-2-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,5R)-2-fluoro-5-oct-1-enylcyclopentyl]hept-2-enoate
PubChem CID54564933
Molecular FormulaC21H35FO2
Molecular Weight338.51 g/mol
Exact Mass338.26
IUPAC Namemethyl 7-[(1R,5R)-2-fluoro-5-oct-1-enylcyclopentyl]hept-2-enoate
SMILESCCCCCCC=C[C@H]1CCC(F)[C@@H]1CCCCC=CC(=O)OC
InChIInChI=1S/C21H35FO2/c1-3-4-5-6-7-10-13-18-16-17-20(22)19(18)14-11-8-9-12-15-21(23)24-2/h10,12-13,15,18-20H,3-9,11,14,16-17H2,1-2H3/t18-,19+,20?/m0/s1
InChIKeyZTDBESWVZUFGLZ-ABZYKWASSA-N
XLogP6.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.51
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,5R)-2-fluoro-5-oct-1-enylcyclopentyl]hept-2-enoate?
The IUPAC name of methyl 7-[(1R,5R)-2-fluoro-5-oct-1-enylcyclopentyl]hept-2-enoate (CID 54564933) is methyl 7-[(1R,5R)-2-fluoro-5-oct-1-enylcyclopentyl]hept-2-enoate.
What is the SMILES notation for methyl 7-[(1R,5R)-2-fluoro-5-oct-1-enylcyclopentyl]hept-2-enoate?
The canonical SMILES for methyl 7-[(1R,5R)-2-fluoro-5-oct-1-enylcyclopentyl]hept-2-enoate is CCCCCCC=C[C@H]1CCC(F)[C@@H]1CCCCC=CC(=O)OC.
What is the InChIKey of methyl 7-[(1R,5R)-2-fluoro-5-oct-1-enylcyclopentyl]hept-2-enoate?
The InChIKey is ZTDBESWVZUFGLZ-ABZYKWASSA-N. The full InChI is InChI=1S/C21H35FO2/c1-3-4-5-6-7-10-13-18-16-17-20(22)19(18)14-11-8-9-12-15-21(23)24-2/h10,12-13,15,18-20H,3-9,11,14,16-17H2,1-2H3/t18-,19+,20?/m0/s1.
What are the key properties of methyl 7-[(1R,5R)-2-fluoro-5-oct-1-enylcyclopentyl]hept-2-enoate?
methyl 7-[(1R,5R)-2-fluoro-5-oct-1-enylcyclopentyl]hept-2-enoate has a molecular weight of 338.51 g/mol, XLogP of 6.17, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,5R)-2-fluoro-5-oct-1-enylcyclopentyl]hept-2-enoate is sourced from PubChem (CID 54564933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).